I haven't seen my reply post, so I'm sending it again.
Kara
Would I only include the &wt type="end" portion? If I don't have any
&wt, it won't run through sander.
When I look at the output, it says that it read in the restraints:
------------------------------------------------------------------------
------
3. ATOMIC COORDINATES AND VELOCITIES
------------------------------------------------------------------------
--------
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
REST 0 10000 1.000000 1.000000 0 0
RESTRAINTS:
Requested file redirections:
DISANG = enzph1alarestraints.f
Restraints will be read from file: enzph1alarestraints.f
Here are comments from the DISANG input file:
# distance restraints prepared by hand for Ca
#( oxygen 1 Calcium upper bound)
#
# 79 GLY O 171 CA CA 2.8
#
Number of restraints read = 4
Done reading weight changes/NMR restraints
But each step says the following:
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion =
0.000
Did I set something incorrectly? It doesn't look like it's actually
restraining anything.
Thanks,
Kara Di Giorgio
On Apr 12, 2005, at 9:09 AM, Carlos Simmerling wrote:
> I don't think you need to use the weight change on REST if it isn't
> changing.
>
> look at the output file- does it properly read the restraints? when
> the Ca moves,
> does the restraint energy change? read the output carefully, it should
> tell you what's going on.
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Received on Tue Apr 12 2005 - 18:53:00 PDT
